ORCA tested, warning-output unified

grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles

https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html

GNU Lesser General Public License v3.0

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ORCA tested, warning-output unified #2

Closed fabothch closed 3 years ago

fabothch commented 3 years ago

• Unified WARNING/ERROR/INFORMATION printout • fixed broken optimization for ANCOPT and ORCA • improved check_logic for part3-refinement • improved restarting ability for part3-refinement • OR part5 can only be calculated with TURBOMOLE • NMR with ORCA now working again • fixed copy from DFT unoptimized geometries (for part4 and part5)